N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide

C49H65N9O7S — CID 170070757

About N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide

N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide (PubChem CID 170070757) has the molecular formula C49H65N9O7S and a molecular weight of 924.18 g/mol. Its IUPAC name is N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide
• PubChem CID: 170070757
• Molecular Formula: C49H65N9O7S
• Molecular Weight: 924.18 g/mol
• Exact Mass: 923.47
• IUPAC Name: N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide
• SMILES: C=CC(=O)N1CC[C@@H](N(C)C(=O)N(C)C(C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C49H65N9O7S/c1-11-41(59)56-22-19-32(26-56)54(8)48(63)55(9)43(29(3)4)45(60)52-37-24-40-51-38(27-66-40)31-17-18-39-34(23-31)35(44(57(39)12-2)33-15-13-20-50-42(33)30(5)64-10)25-49(6,7)28-65-47(62)36-16-14-21-58(53-36)46(37)61/h11,13,15,17-18,20,23,27,29-30,32,36-37,43,53H,1,12,14,16,19,21-22,24-26,28H2,2-10H3,(H,52,60)/t30-,32+,36-,37-,43?/m0/s1
• InChIKey: LMRILTCGWBOUGR-NRZXIGMWSA-N
• XLogP: 6.00
• TPSA: 171.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.18
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide?

The IUPAC name of N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide (CID 170070757) is N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide.

What is the SMILES notation for N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide?

The canonical SMILES for N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide is C=CC(=O)N1CC[C@@H](N(C)C(=O)N(C)C(C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide?

The InChIKey is LMRILTCGWBOUGR-NRZXIGMWSA-N. The full InChI is InChI=1S/C49H65N9O7S/c1-11-41(59)56-22-19-32(26-56)54(8)48(63)55(9)43(29(3)4)45(60)52-37-24-40-51-38(27-66-40)31-17-18-39-34(23-31)35(44(57(39)12-2)33-15-13-20-50-42(33)30(5)64-10)25-49(6,7)28-65-47(62)36-16-14-21-58(53-36)46(37)61/h11,13,15,17-18,20,23,27,29-30,32,36-37,43,53H,1,12,14,16,19,21-22,24-26,28H2,2-10H3,(H,52,60)/t30-,32+,36-,37-,43?/m0/s1.

What are the key properties of N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide?

N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide has a molecular weight of 924.18 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-2-[methyl-[methyl-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide is sourced from PubChem (CID 170070757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).